CID 169290651

C32H24FN6O3S — CID 169290651

IUPAC—
SMILESN#Cc1ccc(COc2cccc([C]3CCN(Cc4nc5ccc(C(=O)O)cc5n4Cc4cncs4)[C]4C[C]34)n2)c(F)c1
InChIInChI=1S/C32H24FN6O3S/c33-25-10-19(13-34)4-5-21(25)17-42-31-3-1-2-26(37-31)23-8-9-38(28-12-24(23)28)16-30-36-27-7-6-20(32(40)41)11-29(27)39(30)15-22-14-35-18-43-22/h1-7,10-11,14,18H,8-9,12,15-17H2,(H,40,41)
InChIKeyBEPMXQVQHQEOIY-UHFFFAOYSA-N
MW591.65 g/mol
LogP5.56
Rot. Bonds9

About CID 169290651

CID 169290651 (PubChem CID 169290651) has the molecular formula C32H24FN6O3S and a molecular weight of 591.65 g/mol.

Molecular Properties

Compound NameCID 169290651
PubChem CID169290651
Molecular FormulaC32H24FN6O3S
Molecular Weight591.65 g/mol
Exact Mass591.16
IUPAC Name—
SMILESN#Cc1ccc(COc2cccc([C]3CCN(Cc4nc5ccc(C(=O)O)cc5n4Cc4cncs4)[C]4C[C]34)n2)c(F)c1
InChIInChI=1S/C32H24FN6O3S/c33-25-10-19(13-34)4-5-21(25)17-42-31-3-1-2-26(37-31)23-8-9-38(28-12-24(23)28)16-30-36-27-7-6-20(32(40)41)11-29(27)39(30)15-22-14-35-18-43-22/h1-7,10-11,14,18H,8-9,12,15-17H2,(H,40,41)
InChIKeyBEPMXQVQHQEOIY-UHFFFAOYSA-N
XLogP5.56
TPSA117.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[(1R,6S)-5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid
CID 169290620
methyl 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
CID 174140441
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
CID 134611101
2-[[(5S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 172514210
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155190764
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611115
4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 135133905
2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 168935475
2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 156856827
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
CID 174242186
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089851
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
CID 166089746

Frequently Asked Questions

What is the IUPAC name of CID 169290651?
The IUPAC name of CID 169290651 (CID 169290651) is not available.
What is the SMILES notation for CID 169290651?
The canonical SMILES for CID 169290651 is N#Cc1ccc(COc2cccc([C]3CCN(Cc4nc5ccc(C(=O)O)cc5n4Cc4cncs4)[C]4C[C]34)n2)c(F)c1.
What is the InChIKey of CID 169290651?
The InChIKey is BEPMXQVQHQEOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24FN6O3S/c33-25-10-19(13-34)4-5-21(25)17-42-31-3-1-2-26(37-31)23-8-9-38(28-12-24(23)28)16-30-36-27-7-6-20(32(40)41)11-29(27)39(30)15-22-14-35-18-43-22/h1-7,10-11,14,18H,8-9,12,15-17H2,(H,40,41).
What are the key properties of CID 169290651?
CID 169290651 has a molecular weight of 591.65 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169290651 is sourced from PubChem (CID 169290651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).